1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one

C13H18F3N3O — CID 121388561

IUPAC1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N/C(N=C)=C(/C)C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O/c1-4-11(20)19-7-5-6-10(8-19)18-12(17-3)9(2)13(14,15)16/h4,10,18H,1,3,5-8H2,2H3/b12-9-/t10-/m1/s1
InChIKeyDISGWMLHRWSMFI-WJEYQPDNSA-N
MW289.30 g/mol
LogP2.25
Rot. Bonds4

About 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121388561) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID121388561
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N/C(N=C)=C(/C)C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O/c1-4-11(20)19-7-5-6-10(8-19)18-12(17-3)9(2)13(14,15)16/h4,10,18H,1,3,5-8H2,2H3/b12-9-/t10-/m1/s1
InChIKeyDISGWMLHRWSMFI-WJEYQPDNSA-N
XLogP2.25
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121388561) is 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](N/C(N=C)=C(/C)C(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DISGWMLHRWSMFI-WJEYQPDNSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-4-11(20)19-7-5-6-10(8-19)18-12(17-3)9(2)13(14,15)16/h4,10,18H,1,3,5-8H2,2H3/b12-9-/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 289.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121388561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).